2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine

C25H34N2O — CID 10339638

IUPAC2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1
InChIInChI=1S/C25H34N2O/c1-3-9-22(10-4-1)20-27-16-7-11-23-19-25(13-12-24(23)21-27)28-18-8-17-26-14-5-2-6-15-26/h1,3-4,9-10,12-13,19H,2,5-8,11,14-18,20-21H2
InChIKeyWLZCWYNNWAEWJK-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.89
Rot. Bonds7

About 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine

2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 10339638) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID10339638
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1
InChIInChI=1S/C25H34N2O/c1-3-9-22(10-4-1)20-27-16-7-11-23-19-25(13-12-24(23)21-27)28-18-8-17-26-14-5-2-6-15-26/h1,3-4,9-10,12-13,19H,2,5-8,11,14-18,20-21H2
InChIKeyWLZCWYNNWAEWJK-UHFFFAOYSA-N
XLogP4.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine (CID 10339638) is 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine is c1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1.
What is the InChIKey of 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is WLZCWYNNWAEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-3-9-22(10-4-1)20-27-16-7-11-23-19-25(13-12-24(23)21-27)28-18-8-17-26-14-5-2-6-15-26/h1,3-4,9-10,12-13,19H,2,5-8,11,14-18,20-21H2.
What are the key properties of 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine?
2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 378.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(3-piperidin-1-ylpropoxy)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 10339638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).